(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

C11H10Br2N4O3 — CID 46209659

IUPAC(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESO=C1N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@@]2(O)N1
InChIInChI=1S/C11H10Br2N4O3/c12-3-1-4-9(18)14-6-5(17(4)8(3)13)2-11(20)7(6)15-10(19)16-11/h1,5-7,20H,2H2,(H,14,18)(H2,15,16,19)/t5-,6-,7+,11+/m1/s1
InChIKeyXDTDQGZBMQLKIM-MNRJBDMISA-N
MW406.03 g/mol
LogP0.44
Rot. Bonds

About (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 46209659) has the molecular formula C11H10Br2N4O3 and a molecular weight of 406.03 g/mol. Its IUPAC name is (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID46209659
Molecular FormulaC11H10Br2N4O3
Molecular Weight406.03 g/mol
Exact Mass403.91
IUPAC Name(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESO=C1N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@@]2(O)N1
InChIInChI=1S/C11H10Br2N4O3/c12-3-1-4-9(18)14-6-5(17(4)8(3)13)2-11(20)7(6)15-10(19)16-11/h1,5-7,20H,2H2,(H,14,18)(H2,15,16,19)/t5-,6-,7+,11+/m1/s1
InChIKeyXDTDQGZBMQLKIM-MNRJBDMISA-N
XLogP0.44
TPSA95.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.03
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The IUPAC name of (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 46209659) is (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.
What is the SMILES notation for (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The canonical SMILES for (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is O=C1N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@@]2(O)N1.
What is the InChIKey of (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is XDTDQGZBMQLKIM-MNRJBDMISA-N. The full InChI is InChI=1S/C11H10Br2N4O3/c12-3-1-4-9(18)14-6-5(17(4)8(3)13)2-11(20)7(6)15-10(19)16-11/h1,5-7,20H,2H2,(H,14,18)(H2,15,16,19)/t5-,6-,7+,11+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione has a molecular weight of 406.03 g/mol, XLogP of 0.44, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is sourced from PubChem (CID 46209659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).